As a part of the Thomas Young Centre (TYC) Materials Modelling course we would like to draw your attention to a series of tutorials for young TYC researchers on advanced topics of materials modelling delivered by the best experts. They may help beginners to get grasp of useful techniques and more seasoned researchers to refresh their knowledge and discuss with the experts: 

Sessions are at 1pm on Wednesdays via this Zoom link:  

March 2: Electronic excitations part 2 – 2 hrs Johannes Lischner, Imperial College London
Calculating accurate excited state properties of materials, such as band gaps or optical absorption spectra, is often difficult with density-functional theory. In this module, I will discuss the state-of-the-art method for calculating these properties which are of great importance for solar energy conversion or electronic devices. In this tutorial, I will give an introduction to the GW method from the basic concepts, such as Green’s functions, to practical considerations for numerical calculations. The focus will be on ideas rather than mathematical details and the only required knowledge is a basic understanding of density-functional theory.

March 9: Quantum Monte Carlo – 2 hrs Dario Alfè, University College London
(You are advised to watch the recording of this lecture in advance as this session will be a Q&A and not a tutorial)
I will introduce the diffusion Monte Carlo (DMC) method, which is an exact — albeit stochastic — procedure to obtain the ground state of a generic Hamiltonian. As a practical example, we shall solve the Schrödinger equation for the hydrogen atom, and compare with the analytical solution. For systems with more than one electron the fermionic ground state is an excited state of the Hamiltonian, and we will introduce an approximate method to obtain it with DMC (the fixed node approximation). Finally, I will present recent developments of the method and show how it is being used to obtain accurate binding energies in systems that are difficult to treat with standard density functional theory methods.

March 16: Accurate ab initio simulations of condensed phases and surfaces – 2 hrs Angelos Michaelides, University of Cambridge
There are many challenges when it comes to performing accurate and reliable simulations of atoms or molecules on the surfaces of materials. In this tutorial, I will cover topics such as the accuracy of density functional theory, the role of van der Waals forces, and quantum nuclear effects. I will also comment on and show examples of how machine learning provides opportunities for e.g. extending the timescales accessible for the treatment of complex processes at surfaces.

March 23: High throughput computation and structure prediction – 2 hrs Chris Pickard, University of Cambridge
Ubiquitous multicore computer architectures opened up the possibility of performing many closely related density functional theory (DFT) computations at the same time, an approach known as High Throughput Computation. The properties of experimentally determined structures, from curated databases, can be computed to uncover new technological applications for existing materials. As yet unknown materials can be "discovered" computationally through first principles structure prediction, in which candidate structures are stochastically generated, and optimised on the DFT energy landscape. This tutorial will focus on one such approach - ab initio random structure searching (AIRSS). It has been used to predict superconductivity close to room temperature in the dense hydrides. In many cases these predictions have been experimentally confirmed.

The Thomas Young Centre remains a renowned London-based interdisciplinary research network which brings together a range of groups across the capital whose research involves materials and molecular modelling and theoretical chemistry.